Nanoporous Materials Genome Center

Research output

Research output per year 1998 2014 2015 2016 2018 2020 2021 2022 2024

• 268 Article
• 9 Review article
• 4 Conference contribution
• 3 Comment/debate
• 1 More
  • 1 Chapter

Research output per year

Research output per year

Search results

• 2024

  Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory

  Calio, P. B., Hermes, M. R., Bao, J. J., Galván, I. F., Lindh, R., Truhlar, D. G. & Gagliardi, L., Mar 7 2024, In: Journal of Physical Chemistry A. 128, 9, p. 1698-1706 9 p.

  Research output: Contribution to journal › Article › peer-review

• QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations

  Lin, H., Zhang, Y., Pezeshki, S., Duster, A. W., Wang, B., Wu, X., Zheng, S. W., Gagliardi, L. & Truhlar, D. G., Feb 2024, In: Computer Physics Communications. 295, 108987.

  Research output: Contribution to journal › Article › peer-review
  1 Scopus citations
• 2023

  Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation

  Vitillo, J. G., Lu, C. C., Bhan, A. & Gagliardi, L., Jun 21 2023, In: Cell Reports Physical Science. 4, 6, 101422.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Enzymes 100%
  • enzymes 92%
  • methyl alcohol 88%
  • Methanol 88%
  • Methane 80%
  4 Scopus citations

• Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction

  Lykhin, A. O., Baumgarten, M. K. A., Truhlar, D. G. & Gagliardi, L., May 11 2023, In: Journal of Physical Chemistry A. 127, 18, p. 4194-4205 12 p.

  Research output: Contribution to journal › Article › peer-review

  • Dipole Moment 100%
  • dipole moments 97%
  • density functional theory 82%
  • interactions 42%
  • Electric Field 38%
  1 Scopus citations

• Erratum: Radical ring-opening polymerization of sustainably-derived thionoisochromanone (Chem. Sci. (2023) DOI: 10.1039/d2sc06040j)

  Prebihalo, E. A., Luke, A. M., Reddi, Y., LaSalle, C. J., Shah, V. M., Cramer, C. & Reineke, T. M., Jun 12 2023, In: Chemical Science. 14, 24, p. 6806 1 p.

  Research output: Contribution to journal › Comment/debate › peer-review

  Open Access

  • Ring Opening Polymerisation 100%
  • Error 74%
  • Chemistry 57%

• Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes

  Löbbert, L., Chheda, S., Zheng, J., Khetrapal, N., Schmid, J., Zhao, R., Gaggioli, C. A., Camaioni, D. M., Bermejo-Deval, R., Gutiérrez, O. Y., Liu, Y., Siepmann, J. I., Neurock, M., Gagliardi, L. & Lercher, J. A., Jan 18 2023, In: Journal of the American Chemical Society. 145, 2, p. 1407-1422 16 p.

  Research output: Contribution to journal › Article › peer-review

  • 1-butene 100%
  • Dimerization 85%
  • Positive ions 62%
  • Butenes 62%
  • Adsorption 54%
  9 Scopus citations

• Linearized Pair-Density Functional Theory

  Hennefarth, M. R., Hermes, M. R., Truhlar, D. G. & Gagliardi, L., Jun 13 2023, In: Journal of Chemical Theory and Computation. 19, 11, p. 3172-3183 12 p.

  Research output: Contribution to journal › Article › peer-review

  • Density functional theory 100%
  • Hamiltonian 76%
  • Hamiltonians 63%
  • density functional theory 51%
  • Excited states 44%
  2 Scopus citations

• Machine learning-assisted crystal engineering of a zeolite

  Li, X., Han, H., Evangelou, N., Wichrowski, N. J., Lu, P., Xu, W., Hwang, S. J., Zhao, W., Song, C., Guo, X., Bhan, A., Kevrekidis, I. G. & Tsapatsis, M., Dec 2023, In: Nature communications. 14, 1, 3152.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Zeolites 100%
  • machine learning 78%
  • zeolites 70%
  • Machine Learning 70%
  • catalysts 57%
  6 Scopus citations

• Mechanism of Benzene Hydroxylation on Tri-Iron Oxo-Centered Cluster-Based Metal-Organic Frameworks

  Vitillo, J. G., Choudhary, M., Simons, M. C., Gagliardi, L. & Bhan, A., Dec 7 2023, In: Journal of Physical Chemistry C. 127, 48, p. 23246-23257 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Hydroxylation 100%
  • Metal-Organic Frameworks 89%
  • Benzene 66%
  • benzene 54%
  • Iron 49%
  2 Scopus citations

• MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting

  Hanikel, N., Kurandina, D., Chheda, S., Zheng, Z., Rong, Z., Neumann, S. E., Sauer, J., Siepmann, J. I., Gagliardi, L. & Yaghi, O. M., Mar 22 2023, In: ACS Central Science. 9, 3, p. 551-557 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Metal-Organic Frameworks 100%
  • Metal Organic Framework 53%
  • Organo Metallic Material 49%
  • Pore 40%
  • Water 33%
  23 Scopus citations

• Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal-Organic Frameworks

  Chheda, S., Jeong, W. S., Hanikel, N., Gagliardi, L. & Siepmann, J. I., Apr 27 2023, In: Journal of Physical Chemistry C. 127, 16, p. 7837-7851 15 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • Monte Carlo Method 65%
  • Adsorption 60%
  • Aluminum oxide 59%
  • Metal Organic Framework 53%
  1 Scopus citations

• Radical ring-opening polymerization of sustainably-derived thionoisochromanone

  Prebihalo, E. A., Luke, A. M., Reddi, Y., LaSalle, C. J., Shah, V. M., Cramer, C. & Reineke, T. M., May 9 2023, In: Chemical Science. 14, 21, p. 5689-5698 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Ring Opening Polymerisation 100%
  • Styrene 39%
  • Free Radical 39%
  • Monomer 29%
  • Alkaline Condition 23%
  6 Scopus citations

• Shaping the Water-Harvesting Behavior of Metal-Organic Frameworks Aided by Fine-Tuned GPT Models

  Zheng, Z., Alawadhi, A. H., Chheda, S., Neumann, S. E., Rampal, N., Liu, S., Nguyen, H. L., Lin, Y. H., Rong, Z., Siepmann, J. I., Gagliardi, L., Anandkumar, A., Borgs, C., Chayes, J. T. & Yaghi, O. M., Dec 27 2023, In: Journal of the American Chemical Society. 145, 51, p. 28284-28295 12 p.

  Research output: Contribution to journal › Article › peer-review
  5 Scopus citations

• Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis

  Yeh, B., Chheda, S., Prinslow, S. D., Hoffman, A. S., Hong, J., Perez-Aguilar, J. E., Bare, S. R., Lu, C. C., Gagliardi, L. & Bhan, A., Feb 15 2023, In: Journal of the American Chemical Society. 145, 6, p. 3408-3418 11 p.

  Research output: Contribution to journal › Article › peer-review

  • N(1)-methyl-2-lysergic acid diethylamide 100%
  • Oligomerization 96%
  • Metalorganic frameworks 89%
  • propylene 87%
  • Catalysis 75%
  12 Scopus citations

• The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

  Li Manni, G., Fdez. Galván, I., Alavi, A., Aleotti, F., Aquilante, F., Autschbach, J., Avagliano, D., Baiardi, A., Bao, J. J., Battaglia, S., Birnoschi, L., Blanco-González, A., Bokarev, S. I., Broer, R., Cacciari, R., Calio, P. B., Carlson, R. K., Carvalho Couto, R., Cerdán, L., Chibotaru, L. F., & 88 othersChilton, N. F., Church, J. R., Conti, I., Coriani, S., Cuéllar-Zuquin, J., Daoud, R. E., Dattani, N., Decleva, P., de Graaf, C., Delcey, M. G., De Vico, L., Dobrautz, W., Dong, S., Feng, R., Ferré, N., Filatov, M., Gagliardi, L., Garavelli, M., González, L., Guan, Y., Guo, M., Hennefarth, M. R., Hermes, M. R., Hoyer, C. E., Huix-Rotllant, M., Jaiswal, V. K., Kaiser, A., Kaliakin, D. S., Khamesian, M., King, D. S., Kochetov, V., Krośnicki, M., Kumaar, A. A., Larsson, E. D., Lehtola, S., Lepetit, M. B., Lischka, H., López Ríos, P., Lundberg, M., Ma, D., Mai, S., Marquetand, P., Merritt, I. C. D., Montorsi, F., Mörchen, M., Nenov, A., Nguyen, V. H. A., Nishimoto, Y., Oakley, M. S., Olivucci, M., Oppel, M., Padula, D., Pandharkar, R., Phung, Q. M., Plasser, F., Raggi, G., Rebolini, E., Reiher, M., Rivalta, I., Roca-Sanjuán, D., Romig, T., Safari, A. A., Sánchez-Mansilla, A., Sand, A. M., Schapiro, I., Scott, T., Segarra-Martí, J., Segatta, F., Sergentu, D. C., Sharma, P., Shepard, R., Shu, Y., Staab, J. K., Straatsma, T. P., Sørensen, L. K., Tenorio, B. N. C., Truhlar, D. G., Ungur, L., Vacher, M., Veryazov, V., Voß, T. A., Weser, O., Wu, D., Yang, X., Yarkony, D., Zhou, C., Zobel, J. P. & Lindh, R., Oct 24 2023, In: Journal of Chemical Theory and Computation. 19, 20, p. 6933-6991 59 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • computational chemistry 100%
  • Computational chemistry 94%
  • Electronic structure 90%
  • Molecular structure 79%
  • Computational Chemistry 75%
  46 Scopus citations

• Validation of the Cossee-Arlman mechanism for propylene oligomerization on Ni/UiO-66

  Yeh, B., Chheda, S., Zheng, J., Schmid, J., Löbbert, L., Bermejo-Deval, R., Gutiérrez, O. Y., Lercher, J. A., Gagliardi, L. & Bhan, A., Jun 21 2023, In: Catalysis Science and Technology. 13, 14, p. 4213-4222 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Oligomerization 100%
  • Propylene 67%
  • Nickel 54%
  • Propene 47%
  • Catalyst selectivity 42%
  1 Scopus citations

• Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory

  King, D. S., Truhlar, D. G. & Gagliardi, L., Nov 28 2023, In: Journal of Chemical Theory and Computation. 19, 22, p. 8118-8128 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Density functional theory 100%
  • Wave functions 92%
  • Wave Function 78%
  • density functional theory 51%
  • wave functions 45%
  1 Scopus citations
• 2022

  Acid Catalysis over Low-Silica Faujasite Zeolites

  Li, X., Han, H., Xu, W., Hwang, S. J., Shi, Z., Lu, P., Bhan, A. & Tsapatsis, M., Jun 1 2022, In: Journal of the American Chemical Society. 144, 21, p. 9324-9329 6 p.

  Research output: Contribution to journal › Article › peer-review

  • faujasite 100%
  • Zeolites 73%
  • Catalysis 60%
  • Acid Catalysis 52%
  • Silicon Dioxide 51%
  8 Scopus citations

• Analytic gradients for compressed multistate pair-density functional theory

  Bao, J. J., Hermes, M. R., Scott, T., Sand, A. M., Lindh, R., Gagliardi, L. & Truhlar, D. G., 2022, In: Molecular Physics. 120, 19-20, e2110534.

  Research output: Contribution to journal › Article › peer-review

  • Density Functional Theory 100%
  • Perturbation Theory 66%
  • density functional theory 43%
  • Electron Correlation Energy 38%
  • gradients 37%
  5 Scopus citations

• Defining the Macromolecules of Tomorrow through Synergistic Sustainable Polymer Research

  Haque, F. M., Ishibashi, J. S. A., Lidston, C. A. L., Shao, H., Bates, F. S., Chang, A. B., Coates, G. W., Cramer, C., Dauenhauer, P. J., Dichtel, W. R., Ellison, C. J., Gormong, E. A., Hamachi, L. S., Hoye, T. R., Jin, M., Kalow, J. A., Kim, H., Kumar, G., Lasalle, C. J., Liffland, S., & 15 othersLipinski, B. M., Pang, Y., Parveen, R., Peng, X., Popowski, Y., Prebihalo, E. A., Reddi, Y., Reineke, T. M., Sheppard, D. T., Swartz, J. L., Tolman, W. B., Vlaisavljevich, B., Wissinger, J. E., Xu, S. & Hillmyer, M. A., Mar 23 2022, In: Chemical Reviews. 122, 6, p. 6322-6373 52 p.

  Research output: Contribution to journal › Review article › peer-review

  • Macromolecule 100%
  • Energy 55%
  • Application 36%
  94 Scopus citations

• Development of a Highly Responsive Organofluorine Temperature Sensor for ¹⁹F Magnetic Resonance Applications

  Lee, A. L., Pandey, A. K., Chiniforoush, S., Mandal, M., Li, J., Cramer, C. J., Haynes, C. L. & Pomerantz, W. C. K., Mar 8 2022, In: Analytical Chemistry. 94, 9, p. 3782-3790 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Magnetic Resonance 100%
  • Perfluorotributylamine 42%
  • Resonance 38%
  • Proton 31%
  • Application 30%
  4 Scopus citations

• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

  Teale, A. M., Helgaker, T., Savin, A., Adamo, C., Aradi, B., Arbuznikov, A. V., Ayers, P. W., Baerends, E. J., Barone, V., Calaminici, P., Cancès, E., Carter, E. A., Chattaraj, P. K., Chermette, H., Ciofini, I., Crawford, T. D., De Proft, F., Dobson, J. F., Draxl, C., Frauenheim, T., & 50 othersFromager, E., Fuentealba, P., Gagliardi, L., Galli, G., Gao, J., Geerlings, P., Gidopoulos, N., Gill, P. M. W., Gori-Giorgi, P., Görling, A., Gould, T., Grimme, S., Gritsenko, O., Jensen, H. J. A., Johnson, E. R., Jones, R. O., Kaupp, M., Köster, A. M., Kronik, L., Krylov, A. I., Kvaal, S., Laestadius, A., Levy, M., Lewin, M., Liu, S., Loos, P. F., Maitra, N. T., Neese, F., Perdew, J. P., Pernal, K., Pernot, P., Piecuch, P., Rebolini, E., Reining, L., Romaniello, P., Ruzsinszky, A., Salahub, D. R., Scheffler, M., Schwerdtfeger, P., Staroverov, V. N., Sun, J., Tellgren, E., Tozer, D. J., Trickey, S. B., Ullrich, C. A., Vela, A., Vignale, G., Wesolowski, T. A., Xu, X. & Yang, W., Aug 10 2022, In: Physical Chemistry Chemical Physics. 24, 47, p. 28700-28781 82 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • quantum chemistry 100%
  • Quantum Chemistry 87%
  • materials science 87%
  • density functional theory 62%
  • Density Functional Theory 50%
  90 Scopus citations

• Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory

  Zhou, C., Hermes, M. R., Wu, D., Bao, J. J., Pandharkar, R., King, D. S., Zhang, D., Scott, T., Lykhin, A. O., Gagliardi, L. & Truhlar, D. G., Jun 7 2022, In: Chemical Science. 13, 26, p. 7685-7706 22 p.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  • Electronic State 100%
  • Wave Function 79%
  • Multireference Configuration Interaction 49%
  • Coupled Cluster Theory 45%
  • Density Functional Theory 42%
  16 Scopus citations

• Enhanced Reactivity of Accessible Protons in Sodalite Cages of Faujasite Zeolite

  Li, X., Han, H., Xu, W., Hwang, S. J., Lu, P., Bhan, A. & Tsapatsis, M., Jan 26 2022, In: Angewandte Chemie - International Edition. 61, 5, e202111180.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Protons 100%
  • Zeolites 99%
  • Zeolite 62%
  • Proton 54%
  • Dehydrogenation 33%
  14 Scopus citations

• Ethanol and Water Adsorption in Conventional and Hierarchical All-Silica MFI Zeolites

  Pahari, S., Dorneles de Mello, M., Shah, M. S., Josephson, T. R., Ren, L., Nguyen, H. G. T., Van Zee, R. D., Tsapatsis, M. & Siepmann, J. I., Mar 23 2022, In: ACS Physical Chemistry Au. 2, 2, p. 79-88 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Zeolite 100%
  • Silica 98%
  • Ethanol 96%
  • Adsorption 78%
  • Zeolites 75%
  4 Scopus citations

• Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

  Sharma, P., Jenkins, A. J., Scalmani, G., Frisch, M. J., Truhlar, D. G., Gagliardi, L. & Li, X., 2022, (Accepted/In press) In: Journal of Chemical Theory and Computation.

  Research output: Contribution to journal › Article › peer-review

  • Electron correlations 100%
  • Density functional theory 77%
  • Electron Correlation 61%
  • relativistic effects 58%
  • Excited states 43%
  6 Scopus citations

• High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

  Rosen, A. S., Fung, V., Huck, P., O’Donnell, C. T., Horton, M. K., Truhlar, D. G., Persson, K. A., Notestein, J. M. & Snurr, R. Q., Dec 2022, In: npj Computational Materials. 8, 1, 112.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Electronic Properties 100%
  • Metalorganic frameworks 92%
  • Electronic properties 90%
  • High Throughput 81%
  • Neural Networks 55%
  38 Scopus citations

• Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities

  Graham, D. S., Wen, X., Chulhai, D. & Goodpaster, J. D., Feb 7 2022, In: Journal of Chemical Physics. 156, 5, 054112.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Wave Function 100%
  • embedding 87%
  • projection 68%
  • Spin Splitting 50%
  • Transition Element 41%
  4 Scopus citations

• Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

  King, D. S., Hermes, M. R., Truhlar, D. G. & Gagliardi, L., Oct 11 2022, In: Journal of Chemical Theory and Computation. 18, 10, p. 6065-6076 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Density functional theory 100%
  • CASSCF Calculation 90%
  • Benchmarking 69%
  • Wave Function 52%
  • Excitation energy 45%
  12 Scopus citations

• Light-Driven Hydrodefluorination of Electron-Rich Aryl Fluorides by an Anionic Rhodium-Gallium Photoredox Catalyst

  Moore, J. T., Dorantes, M. J., Pengmei, Z., Schwartz, T. M., Schaffner, J., Apps, S. L., Gaggioli, C. A., Das, U., Gagliardi, L., Blank, D. A. & Lu, C. C., Oct 17 2022, In: Angewandte Chemie - International Edition. 61, 42, e202205575.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Rhodium 100%
  • Gallium 91%
  • Lowest Unoccupied Molecular Orbital 73%
  • Crown Ether 67%
  • Electrons 65%
  8 Scopus citations

• Machine Learning-Assisted Carbon Dot Synthesis: Prediction of Emission Color and Wavelength

  Senanayake, R. D., Yao, X., Froehlich, C. E., Cahill, M. S., Sheldon, T. R., McIntire, M., Haynes, C. L. & Hernandez, R., Dec 12 2022, In: Journal of Chemical Information and Modeling. 62, 23, p. 5918-5928 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Wavelength 100%
  • Carbon 85%
  • Machine learning 83%
  • Color 81%
  • neural network 77%
  13 Scopus citations

• Mechanism of Methanol Dehydration Catalyzed by Al₈O₁₂Nodes Assisted by Linker Amine Groups of the Metal-Organic Framework CAU-1

  Yang, D., Chheda, S., Lyu, Y., Li, Z., Xiao, Y., Siepmann, J. I., Gagliardi, L. & Gates, B. C., Oct 21 2022, In: ACS Catalysis. 12, 20, p. 12845-12859 15 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • Dehydration 76%
  • Amines 73%
  • Methanol 62%
  • Metal Organic Framework 53%
  6 Scopus citations

• Metal-organic framework supported single-site nickel catalysts for butene dimerization

  Zheng, J., Löbbert, L., Chheda, S., Khetrapal, N., Schmid, J., Gaggioli, C. A., Yeh, B., Bermejo-Deval, R., Motkuri, R. K., Balasubramanian, M., Fulton, J. L., Gutiérrez, O. Y., Siepmann, J. I., Neurock, M., Gagliardi, L. & Lercher, J. A., Sep 2022, In: Journal of Catalysis. 413, p. 176-183 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Dimerization 100%
  • Metal-Organic Frameworks 95%
  • butenes 76%
  • dimerization 73%
  • Butenes 73%
  9 Scopus citations

• Molecular Simulations Probing the Adsorption and Diffusion of Ammonia, Nitrogen, Hydrogen, and Their Mixtures in Bulk MFI Zeolite and MFI Nanosheets at High Temperature and Pressure

  Patel, R., Castro, J., Tsapatsis, M. & Siepmann, J. I., Jul 14 2022, In: Journal of Chemical and Engineering Data. 67, 7, p. 1779-1791 13 p.

  Research output: Contribution to journal › Article › peer-review

  • Nanosheets 100%
  • Zeolites 79%
  • Ammonia 70%
  • Adsorption 64%
  • Nitrogen 61%
  4 Scopus citations

• Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings

  Stroscio, G. D., Zhou, C., Truhlar, D. G. & Gagliardi, L., Jun 23 2022, In: Journal of Physical Chemistry A. 126, 24, p. 3957-3963 7 p.

  Research output: Contribution to journal › Article › peer-review

  • porphyrins 100%
  • Spin State 89%
  • functionals 74%
  • Wave Function 69%
  • Porphyrin 66%
  10 Scopus citations

• Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

  Sauza-De La Vega, A., Pandharkar, R., Stroscio, G. D., Sarkar, A., Truhlar, D. G. & Gagliardi, L., Sep 26 2022, In: JACS Au. 2, 9, p. 2029-2037 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Zero Field Splitting 100%
  • chromium 75%
  • density functional theory 62%
  • Perturbation Theory 18%
  • Molecular Geometry 17%
  7 Scopus citations

• Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

  Calio, P. B., Truhlar, D. G. & Gagliardi, L., Feb 8 2022, In: Journal of Chemical Theory and Computation. 18, 2, p. 614-622 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Density functional theory 100%
  • Molecular dynamics 75%
  • density functional theory 51%
  • Molecular Dynamics 49%
  • molecular dynamics 48%
  7 Scopus citations

• Nonane and Hexanol Adsorption in the Lamellar Phase of a Nonionic Surfactant: Molecular Simulations and Comparison to Ideal Adsorbed Solution Theory

  Minkara, M., Josephson, T. R., Venteicher, C. L., Greenvall, B. R., Lindsey, R. K., Koenig, P. H. & Siepmann, J. I., Jun 2 2022, In: Journal of Physical Chemistry B. 126, 21, p. 3940-3949 10 p.

  Research output: Contribution to journal › Article › peer-review

  • nonanes 100%
  • Nonionic surfactants 96%
  • Nonane 77%
  • Nonionic Surfactant 63%
  • Adsorption 62%

• One-electron bonds in copper-aluminum and copper-gallium complexes

  Graziano, B. J., Scott, T. R., Vollmer, M. V., Dorantes, M. J., Young, V. G., Bill, E., Gagliardi, L. & Lu, C. C., May 5 2022, In: Chemical Science. 13, 22, p. 6525-6531 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Atomic Orbital 100%
  • Molecular Orbital 73%
  • Electron Spin 67%
  • Electronic State 59%
  • Cyclic Voltammetry 57%
  6 Scopus citations

• Simultaneously Enhanced Hydrophilicity and Stability of a Metal-Organic Framework via Post-Synthetic Modification for Water Vapor Sorption/Desorption

  Luo, T. Y., Park, S., Chen, T. H., Prerna, Patel, R., Li, X., Ilja Siepmann, J., Caratzoulas, S., Xia, Z. & Tsapatsis, M., Nov 2 2022, In: Angewandte Chemie - International Edition. 61, 44, e202209034.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Metal-Organic Frameworks 100%
  • Hydrophilicity 89%
  • Sorption 73%
  • Desorption 70%
  • Water vapor 68%
  17 Scopus citations

• Stereoregular functionalized polysaccharides via cationic ring-opening polymerization of biomass-derived levoglucosan

  Porwal, M. K., Reddi, Y., Saxon, D. J., Cramer, C., Ellison, C. J. & Reineke, T. M., 2022, (Accepted/In press) In: Chemical Science.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Levoglucosan 100%
  • Polysaccharide 57%
  • Triflate 39%
  • Biocompatible Material 17%
  • Metal 12%
  11 Scopus citations

• Sulfated Zirconium Metal-Organic Frameworks as Well-Defined Supports for Enhancing Organometallic Catalysis

  Syed, Z. H., Mian, M. R., Patel, R., Xie, H., Pengmei, Z., Chen, Z., Son, F. A., Goetjen, T. A., Chapovetsky, A., Fahy, K. M., Sha, F., Wang, X., Alayoglu, S., Kaphan, D. M., Chapman, K. W., Neurock, M., Gagliardi, L., Delferro, M. & Farha, O. K., Sep 21 2022, In: Journal of the American Chemical Society. 144, 37, p. 16883-16897 15 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • Zirconium 86%
  • Organometallics 84%
  • Catalysis 73%
  • Catalyst supports 73%
  9 Scopus citations

• Twin-free, directly synthesized MFI nanosheets with improved thickness uniformity and their use in membrane fabrication

  Kim, D., Ghosh, S., Akter, N., Kraetz, A., Duan, X., Gwak, G., Rangnekar, N., Johnson, J. R., Narasimharao, K., Malik, M. A., Al-Thabaiti, S., McCool, B., Boscoboinik, J. A., Mkhoyan, K. A. & Tsapatsis, M., Apr 2022, In: Science Advances. 8, 14, abm8162.

  Research output: Contribution to journal › Article › peer-review

  • Zeolites 100%
  • Xylenes 59%
  • 2-xylene 37%
  • Membranes 36%
  • 4-xylene 36%
  29 Scopus citations

• Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory

  Wu, D., Zhou, C., Bao, J. J., Gagliardi, L. & Truhlar, D. G., Apr 12 2022, In: Journal of Chemical Theory and Computation. 18, 4, p. 2199-2207 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Density functional theory 100%
  • Zero Field Splitting 83%
  • CASSCF Calculation 60%
  • density functional theory 51%
  • Magnets 45%
  6 Scopus citations
• 2021

  Acid Sites of Phosphorus-Modified Zeosils

  Kumar, G., Ren, L., Pang, Y., Li, X., Chen, H., Gulbinski, J., Dauenhauer, P. J., Tsapatsis, M. & Abdelrahman, O. A., Aug 6 2021, In: ACS Catalysis. 11, 15, p. 9933-9948 16 p.

  Research output: Contribution to journal › Article › peer-review

  • Phosphorus 100%
  • Dehydration 85%
  • Acids 75%
  • Aluminosilicates 58%
  • Isotopes 33%
  8 Scopus citations

• Acid Sites of Phosphorus-Modified Zeosils

  Kumar, G., Ren, L., Pang, Y., Li, X., Chen, H., Gulbinski, J., Dauenhauer, P. J., Tsapatsis, M. & Abdelrahman, O. A., 2021, 2021 AIChE Annual Meeting. American Institute of Chemical Engineers, p. 9933-9948 16 p. (AIChE Annual Meeting, Conference Proceedings; vol. 2021-November).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  • Phosphorus 100%
  • Dehydration 85%
  • Acids 75%
  • Aluminosilicates 58%
  • Isotopes 33%

• Adsorption of furan, hexanoic acid, and alkanes in a hierarchical zeolite at reaction conditions: Insights from molecular simulations

  Josephson, T. R., Dauenhauer, P. J., Tsapatsis, M. & Siepmann, J. I., Jan 2021, In: Journal of Computational Science. 48, 101267.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Molecular Simulation 100%
  • Zeolite 93%
  • Adsorption 73%
  • Zeolites 70%
  • Paraffins 67%
  4 Scopus citations

• Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

  Scott, T. R., Oakley, M. S., Hermes, M. R., Sand, A. M., Lindh, R., Truhlar, D. G. & Gagliardi, L., Feb 21 2021, In: Journal of Chemical Physics. 154, 7, 074108.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Excited State 100%
  • Ground State 99%
  • density functional theory 96%
  • ground state 82%
  • optimization 82%
  7 Scopus citations

• Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal-Organic Framework Nodes

  Simons, M. C., Prinslow, S. D., Babucci, M., Hoffman, A. S., Hong, J., Vitillo, J. G., Bare, S. R., Gates, B. C., Lu, C. C., Gagliardi, L. & Bhan, A., Aug 11 2021, In: Journal of the American Chemical Society. 143, 31, p. 12165-12174 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • Methane 76%
  • Methanol 57%
  • Iron 50%
  • Oxidation 49%
  49 Scopus citations

• Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory

  Zhou, C., Wu, D., Gagliardi, L. & Truhlar, D. G., Aug 10 2021, In: Journal of Chemical Theory and Computation. 17, 8, p. 5050-5063 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Spin orbit coupling 100%
  • Metal complexes 77%
  • Zeeman Effect 72%
  • Density functional theory 71%
  • Transition metals 70%
  7 Scopus citations